Mercurial > repos > bgruening > sucos_docking_scoring

comparison test-data/cluster6.sdf @ 0:f8f53668d5a2 draft

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
author bgruening
date Wed, 02 Oct 2019 12:58:43 -0400
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-1:000000000000 0:f8f53668d5a2
1
2 RDKit 3D
3
4 8 8 0 0 0 0 0 0 0 0999 V2000
5 43.2120 1.2010 21.1900 N 0 0 0 0 0 0 0 0 0 0 0 0
6 42.0970 1.7030 22.0340 C 0 0 2 0 0 0 0 0 0 0 0 0
7 41.2120 2.6840 21.2450 C 0 0 0 0 0 0 0 0 0 0 0 0
8 41.4260 2.9540 20.0390 O 0 0 0 0 0 0 0 0 0 0 0 0
9 42.6930 2.1910 23.3430 C 0 0 0 0 0 0 0 0 0 0 0 0
10 44.2130 1.9390 23.2340 C 0 0 0 0 0 0 0 0 0 0 0 0
11 44.4930 1.6950 21.7590 C 0 0 0 0 0 0 0 0 0 0 0 0
12 40.1570 3.2440 21.9570 N 0 0 0 0 0 0 0 0 0 0 0 0
13 2 1 1 0
14 2 3 1 6
15 4 3 2 0
16 5 2 1 0
17 6 5 1 0
18 7 1 1 0
19 7 6 1 0
20 8 3 1 0
21 M END
22 $$$$